GENERAL INFO

Title: 000110773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 1 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1226.68106576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5002 -3.3860 -1.4820 5.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8526 -114.2326 -122.9441 -1.9143 0.2834 0.8883

JOB |

Energies

Energy Value Units
SCF Done: -1226.68111923 Eh
Zero-point correction 0.314885 Eh
Thermal correction to Energy 0.331823 Eh
Thermal correction to Enthalpy 0.332767 Eh
Thermal correction to Gibbs Free Energy 0.269024 Eh
Sum of electronic and zero-point Energies -1226.366234 Eh
Sum of electronic and thermal Energies -1226.349296 Eh
Sum of electronic and thermal Enthalpies -1226.348352 Eh
Sum of electronic and thermal Free Energies -1226.412095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6655 2.8995 -2.0158 5.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3251 -114.2062 -122.5361 -0.2814 -0.4634 -2.2620

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